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Model-Based Design of Pure and Multicomponent Cellulosic Biofuels for Advanced Engine Concepts

Manuel Dahmen

Series: Verfahrenstechnik

Volume 954 2017

Results in this title

QSPR-based prediction of physicochemical fuel properties S. 83-106

„… (2014). Later, modifications and improvements to the QSPR modeling concept have been made by the author …” „… theoretical description of the QSPR modeling approach. Furthermore, the QSPR models are compared to …” „… descriptor calculation outlier removal data set split QSPR modeling model validation applicability domain …”

Introduction S. 1-9

„… that constitutes the fundamental assumption behind QSPR modeling (Leonard and Roy, 2006; Tropsha and …” „… Golbraikh, 2010). Figure 1.4 shows the main aspects of both GC and QSPR modeling covered in this thesis, i.e …” „… generic strategy for QSPR modeling of different physicochemical fuel properties. For some of the …”

Titelei/Inhaltsverzeichnis S. I-XVIII

„… Molecular Design – Targeted Molecular Structure Generation – QSPR Modeling – Group Contribution Modeling …” „… structure-property relationship (QSPR) and group contribution modeling of key physicochemical fuel properties …” „… . . . . . . . . . . . . . . . . . . 34 2.4.2 Quantitative structure-property relationship (QSPR) modeling . . . 36 3 Targeted generation …”

Basic concepts of fuel design S. 10-39

„… thesis are based on GCM and QSPR. 2.4.1 Group contribution (GC) modeling Group contribution methods (GCMs …” „… ., 2011). 2.4.2 Quantitative structure-property relationship (QSPR) modeling The aim of quantitative …” „… structure-property relationship (QSPR) or quantitative structureactivity relationship (QSAR) modeling is to identify …”

Bibliography S. 227-276

„… dynamics modeling analysis of large 231 Bibliography n-alkane ignition kinetics in the Ignition Quality …” „… ., and Klein, M. T. (1994). Computer generated pyrolysis modeling: On-the-fly generation of species …” „… ., Togbé, C., Pitsch, H., Olivier, H., Dagaut, P., and Sarathy, S. M. (2015). An experimental and modeling …”

Conclusions and outlook S. 175-178

„… modeling based on QSPR and GC. The resulting nonlinear program (NLP) includes constraints for fuel oxygen …” „… quantitative structure-property relationship (QSPR) and group contribution (GC) models to identify oxygenated …”

Blend formulation by simultaneous product and pathway design S. 130-174

„… properties had been predicted with the help of the QSPR models published by Dahmen et al. (2012). In the …” „… the prediction of mixture properties based on QSPR and GC estimates will be discussed. Third, the …” „… selectivity and conversion data evaluate purecomponent properties by QSPR and/or group additivity models …”

GC-based prediction of fuel auto-ignition quality S. 50-82

„… -ethylhexane. More recently, Creton et al. (2010) have proposed separate QSPR models for four classes of …” „… QSPR models by gathering data mainly from the experimental CN compendium released by Murphy et al …” „… . Thereafter, key assumptions and decisions in the course of modeling are described in detail in Section 4.2 …”

Appendices S. 179-226

„… QSPR modeling in Chapter 5. Figure D.1 shows the bisection approach that is used to control the …” „… delay data All data collected for the purpose of modeling are summarized in Table B.1. The allocation of …” „… 9 0 8 e- 0 4 9 .0 4 0 4 e- 0 4 2 .4 4 1 5 e- 0 4 1 .3 3 8 1 e- 0 3 211 D Derivation of QSPR models …”

doi.org/10.51202/9783186954039

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Reaction Network Generation and Evaluation for the Design of Biofuel Value Chains

Juan José Wilhelm Victoria Villeda

Series: Verfahrenstechnik

Volume 950 2017

Results in this title

Appendices S. 132-169

„… their property values. 151 D - Property models Table D.1 – Information upon QSPR models and modeling …” „… . The QSPR models that were derived by Dahmen et al. (2012) are used in this thesis. QSPR models employ …” „… regression method. QSPR models are commonly employed for the prediction of thermophysical properties. For …”

Case studies S. 95-127

„… property constraints relevant to CI engines, predicted by using the QSPR models presented in Appendix E …” „… functionality of CI engines. Just recently Dahmen et al. (2012) proposed a QSPR model for the prediction of …” „… lethal dose (LD50) are calculated for each substance, using the QSPR models reported by Dahmen et al …”

Titelei/Inhaltsverzeichnis S. I-XVIII

„… Synthesis GAMS General Algebraic Modeling System H Elementary Hydrogen H2 Molecular Hydrogen H2O Water IA …” „… QSPR Quantitative Structure Property Relationship RNFA Reaction Network Flux Analysis SB Single Bond …”

Network evaluation strategy S. 77-94

„… General Algebraic Modeling System GAMS (Brooke et al., 1998). 5.2 Multi-stage network evaluation …” „… based on linear mixing of the properties calculated by the QSPR models denoted in Appendix D. Linear …”

Reaction network generation: Introduction to the basic algorithm S. 11-54

„… ), combustion (Song, 2004) and pyrolysis modeling (Broadbelt et al., 1994), petrochemical processing (Quann and …” „… dynamic modeling and simulation of metabolisms of synthetic biological systems; kinetic parameters are …” „… et al., 1994) Modeling of gas phase pyrolysis, biochemical reactions and nano-particle synthesis (i …”

doi.org/10.51202/9783186950031

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Results (2)

Model-Based Design of Pure and Multicomponent Cellulosic Biofuels for Advanced Engine Concepts

Reaction Network Generation and Evaluation for the Design of Biofuel Value Chains